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Coupling nitrosyls as the first step in the reduction of NO on metal surfaces: the special role of rhodium

Authors
Journal
Surface Science
0039-6028
Publisher
Elsevier
Publication Date
Volume
289
Identifiers
DOI: 10.1016/0039-6028(93)90890-v
Disciplines
  • Mathematics

Abstract

Abstract The adsorption of NO and its coupling to yield N 2O 2 on Rh(100), Pd(100) and Pt(100) surfaces is analyzed using extended Hückel calculations. It appears that the Blyholder model is a valid description of the chemisorption of NO on Rh(100). There is substantial weakening of the NO bond on this surface. However, in the case of Pd(100) and Pt(100), the NO overlap population increases upon chemisorption. For some of the geometries studied, the results indicate that for rhodium surfaces the coupled product has significant NN double bond character, best described by the 6π electron system, hyponitrite. For rhodium surfaces the dimerization of chemisorbed NO seems to be a viable initial step in the NO reduction mechanism.

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